CuH2(CO2)2

高熵材料 HEA

MP-ID: mp-643934 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CuH2(CO2)2

MP-ID

mp-643934

Elements

Sites

Density

1.2715

g/cm³

Volume

401.15

Å³

Cell a

7.9823

Cell b

6.3267

Cell c

8.0996

α Angle

78.73

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.27	6.2046	100.0	(0,1,0)
15.74	5.6305	42.4	(1,0,1)
18.11	4.8988	4.1	(1,1,0)
19.77	4.4907	17.0	(1,1,1)
22.75	3.9088	22.6	(1,1,-1)
24.13	3.6884	1.2	(0,1,2)
24.97	3.5663	1.1	(2,0,1)
25.04	3.5558	1.3	(1,0,2)
26.56	3.3567	1.7	(2,1,0)
26.62	3.3482	1.3	(1,1,2)
27.74	3.2163	1.6	(2,1,1)
28.78	3.1023	11.3	(0,2,0)
30.92	2.8918	3.5	(1,2,1)
30.92	2.8916	2.9	(1,2,0)
31.79	2.8153	5.8	(2,0,2)
32.98	2.7159	1.3	(0,2,2)
33.07	2.7088	2.8	(2,1,2)
34.90	2.5708	7.8	(1,2,-1)
35.58	2.5230	2.3	(3,0,1)
35.73	2.5131	1.6	(1,0,3)
35.98	2.4960	2.9	(1,1,3)
36.69	2.4494	1.4	(2,2,0)
36.84	2.4397	6.5	(2,1,-2)
37.64	2.3895	1.9	(3,1,1)

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Energy Properties

Formation Energy/atom

-1.07850

eV/atom

Energy/atom

-6.53888

eV/atom

Energy above Hull

0.2325

eV/atom

Uncorrected Energy

-6.2335

eV/atom

Volume/atom

22.29

Å³

c/a Ratio

1.0147

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.222

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.537%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6049

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaddgap aaadnogh aaadtglj aaaetlwl aaafwupd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643934

Reference Citation

The crystal structure and related material properties of CuH2(CO2)2 were obtained from the Materials Project database (MP-ID: mp-643934, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_CuH2(CO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98228900
_cell_length_b   6.32665300
_cell_length_c   8.09958624
_cell_angle_alpha   78.72848350
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH2(CO2)2
_chemical_formula_sum   'Cu2 H4 C4 O8'
_cell_volume   401.14904527
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cu  Cu0  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.00000000  1.0
  H  H2  1  0.81222900  0.07815700  0.29962300  1.0
  H  H3  1  0.31222900  0.92184300  0.20037700  1.0
  H  H4  1  0.18777100  0.92184300  0.70037700  1.0
  H  H5  1  0.68777100  0.07815700  0.79962300  1.0
  C  C6  1  0.73220400  0.97422300  0.23811200  1.0
  C  C7  1  0.23220400  0.02577700  0.26188800  1.0
  C  C8  1  0.26779600  0.02577700  0.76188800  1.0
  C  C9  1  0.76779600  0.97422300  0.73811200  1.0
  O  O10  1  0.58730800  0.92013400  0.29625200  1.0
  O  O11  1  0.08730800  0.07986600  0.20374800  1.0
  O  O12  1  0.41269200  0.07986600  0.70374800  1.0
  O  O13  1  0.91269200  0.92013400  0.79625200  1.0
  O  O14  1  0.28705200  0.08928100  0.39159700  1.0
  O  O15  1  0.78705200  0.91071900  0.10840300  1.0
  O  O16  1  0.71294800  0.91071900  0.60840300  1.0
  O  O17  1  0.21294800  0.08928100  0.89159700  1.0

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